9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one

C19H22N6O4 — CID 136601970

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one
SMILESO=c1[nH]c(N2CCCC2c2cccnc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C19H22N6O4/c26-9-14-13(27)7-15(29-14)25-10-21-16-17(25)22-19(23-18(16)28)24-6-2-4-12(24)11-3-1-5-20-8-11/h1,3,5,8,10,12-15,26-27H,2,4,6-7,9H2,(H,22,23,28)/t12?,13-,14+,15+/m0/s1
InChIKeyQROKHOUXOSSGOR-FGDMXMHKSA-N
MW398.42 g/mol
LogP0.50
Rot. Bonds4

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one (PubChem CID 136601970) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one
PubChem CID136601970
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one
SMILESO=c1[nH]c(N2CCCC2c2cccnc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C19H22N6O4/c26-9-14-13(27)7-15(29-14)25-10-21-16-17(25)22-19(23-18(16)28)24-6-2-4-12(24)11-3-1-5-20-8-11/h1,3,5,8,10,12-15,26-27H,2,4,6-7,9H2,(H,22,23,28)/t12?,13-,14+,15+/m0/s1
InChIKeyQROKHOUXOSSGOR-FGDMXMHKSA-N
XLogP0.50
TPSA129.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one (CID 136601970) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one is O=c1[nH]c(N2CCCC2c2cccnc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one?
The InChIKey is QROKHOUXOSSGOR-FGDMXMHKSA-N. The full InChI is InChI=1S/C19H22N6O4/c26-9-14-13(27)7-15(29-14)25-10-21-16-17(25)22-19(23-18(16)28)24-6-2-4-12(24)11-3-1-5-20-8-11/h1,3,5,8,10,12-15,26-27H,2,4,6-7,9H2,(H,22,23,28)/t12?,13-,14+,15+/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one has a molecular weight of 398.42 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-purin-6-one is sourced from PubChem (CID 136601970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).